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Dy6ThPb

Alexandria ALEX

Alex-ID: agm012868680 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Dy6ThPb
Alex-ID
agm012868680
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
246.87
ų
Cell a
3.6944
Å
Cell b
5.7322
Å
Cell c
11.6576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ThPb
Dy
6.00 · 75.0%
Th
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.0151
eV/atom
Corrected total energy
-38.8737
eV
Raw total energy
-38.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
12.9645
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_367_spg12

Decomposition

Dy2Th Dy5Pb3 Dy

Computed at

2024-07-01 22:31:34.593999

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012868680).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm012868680
data_agm012868680
_cell_length_a     3.69438
_cell_length_b     5.73217
_cell_length_c     11.65761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.87143
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.24293 1.00000
  Dy4 Dy 0.00000 0.00000 0.75707 1.00000
  Dy5 Dy 0.50000 0.50000 0.74073 1.00000
  Dy6 Dy 0.50000 0.50000 0.25927 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
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